1-(quinoxaline-6-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 485222
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1cc3nccnc3cc1)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C21H19N5O2/c27-19(14-5-6-15-18(13-14)23-10-9-22-15)26-11-7-21(8-12-26)20(28)24-16-3-1-2-4-17(16)25-21/h1-6,9-10,13,25H,7-8,11-12H2,(H,24,28)
• InChIKey: BWRILGXENUIXAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(quinoxaline-6-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(quinoxaline-6-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-(6-quinoxalinylcarbonyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.97373
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0469004
• LogD (pH = 7.4): 1.0469164
• Log P: 1.0469179
• 摩尔折射率: 106.3807 cm^3
• 极化性: 40.41045 Å^3
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.39
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 1